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Programming Toolkits (10)
Web Pages
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  ID Business Solutions http://www.idbs.com/
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
  Molinspiration Cheminformatics http://www.molinspiration.com/
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
  Advanced Pharma Algorithms http://ap-algorithms.com/
PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder.
  Virtual Computational Chemistry Laboratory http://www.vcclab.org
Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
  Cheminformatics.org http://www.cheminformatics.org
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
  ilib diverse http://www.inteligand.com/ilibdiverse/index.shtml
Organic compound library generation program using Monte Carlo randomization and property filtering.
  MayaChemTools http://www.mayachemtools.org
Free collection of Perl scripts to support day-to-day computational discovery needs.

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